• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: O96
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.45
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₅H₆N₂O₂
  Fragment probability: 0.42
  Fragment mass: 113.11429999999999
  Fragment main chain atoms: [1, 2, 12, 16, 17]
  Fragment all atoms: [1, 31, 32, 33, 2, 34, 35, 12, 44, 26, 16, 27, 17, 28, 24]
  

• C₄H₃N₂O₂
  Fragment probability: 0.35
  Fragment mass: 68.054
  Fragment main chain atoms: [16, 17]
  Fragment all atoms: [16, 12, 44, 2, 34, 35, 26, 27, 17, 28, 24]
  

• C₅H₆N₁O₂
  Fragment probability: 0.45
  Fragment mass: 106.1019
  Fragment main chain atoms: [16, 12, 26, 18]
  Fragment all atoms: [16, 27, 12, 44, 2, 34, 35, 1, 31, 32, 33, 26, 18, 29]
  

• C₆H₆N₂O₃
  Fragment probability: 0.43
  Fragment mass: 122.10130000000001
  Fragment main chain atoms: [17, 16, 12, 26, 18]
  Fragment all atoms: [17, 28, 24, 16, 27, 12, 44, 2, 34, 35, 1, 31, 32, 33, 26, 18, 29]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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